Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO

被引：120

作者：

Baltache, H

Khenata, R

Sahnoun, M

Driz, M

Abbar, B

Bouhafs, B

机构：

[1] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math, Mascara 29000, Algeria

[2] Univ Djillali Liabes Sidi Bel Abbes, Dept Elect, AML, Sidi Bel Abbes 22000, Algeria

[3] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Computat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

来源：

PHYSICA B-CONDENSED MATTER | 2004年 / 344卷 / 1-4期

关键词：

FP-LAPW; LDA; band-gap pressure coefficient; alkaline earth oxides;

D O I：

10.1016/j.physb.2003.09.274

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A theoretical study of structural and electronic properties of MgO, CaO and SrO is presented using the full-potential linearized augmented plane wave method. In this approach, the local density approximation was used for exchange-correlation potentials. Results are given for lattice constant, bulk modulus and its pressure derivative in both NaCl(B1) and CsCl-(B2) structures. Band structure, density of states and band gap-pressure coefficients in NaCl-(B1) phase are also given. The results are compared with previous calculations and with experimental measurements. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：334 / 342

页数：9

共 51 条

[1]

[Anonymous], 1982, HIGH PRESSURE RES GE

[2] FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE-WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS [J].